#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501088
loop_
_publ_author_name
'Roy, Sandipan'
'Biradha, Kumar'
_publ_section_title
;
 Two-Component Supramolecular Organic Hosts as Colorimetric Indicators for
 Aromatic Guests: Visual Molecular Recognition via Cation−π
 Interactions
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4120
_journal_paper_doi               10.1021/cg200690c
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C49 H38 N2 O18'
_chemical_formula_weight         942.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.704(19)
_cell_angle_beta                 106.631(14)
_cell_angle_gamma                96.29(2)
_cell_formula_units_Z            1
_cell_length_a                   8.103(3)
_cell_length_b                   12.474(8)
_cell_length_c                   12.498(5)
_cell_measurement_reflns_used    2824
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      1.83
_cell_volume                     1081.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15354
_diffrn_reflns_theta_full        23.87
_diffrn_reflns_theta_max         23.87
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                2194
_reflns_number_total             2824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200690c_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1081.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O11 O 0.3586(3) 0.90969(16) 0.5749(2) 0.1006(9) Uani 1 1 d .
O12 O 0.2282(2) 1.01026(14) 0.48360(16) 0.0651(6) Uani 1 1 d .
H12O H 0.3023 1.0735 0.5662 0.050 Uiso 1 1 d .
O13 O 0.2131(2) 0.44858(15) 0.17338(16) 0.0550(5) Uani 1 1 d .
H13O H 0.269(3) 0.519(2) 0.175(2) 0.050 Uiso 1 1 d .
O14 O -0.0042(2) 0.38384(15) 0.22159(15) 0.0544(5) Uani 1 1 d .
C11 C 0.1664(3) 0.68790(19) 0.35613(19) 0.0354(6) Uani 1 1 d .
C12 C 0.0464(3) 0.58674(19) 0.2535(2) 0.0389(6) Uani 1 1 d .
C13 C -0.1118(3) 0.5967(2) 0.1817(2) 0.0512(7) Uani 1 1 d .
H13 H -0.1927 0.5285 0.1151 0.061 Uiso 1 1 calc R
C14 C -0.1495(3) 0.7069(2) 0.2085(2) 0.0545(7) Uani 1 1 d .
H14 H -0.2558 0.7130 0.1601 0.065 Uiso 1 1 calc R
C15 C -0.0306(3) 0.8078(2) 0.3064(2) 0.0465(6) Uani 1 1 d .
H15 H -0.0554 0.8824 0.3228 0.056 Uiso 1 1 calc R
C16 C 0.1259(3) 0.79965(19) 0.38123(19) 0.0363(6) Uani 1 1 d .
C17 C 0.2483(3) 0.9101(2) 0.4883(2) 0.0416(6) Uani 1 1 d .
C18 C 0.0844(3) 0.4660(2) 0.2159(2) 0.0431(6) Uani 1 1 d .
O21 O 0.0693(3) 0.6527(2) 0.5358(2) 0.0830(7) Uani 1 1 d .
O22 O 0.2468(2) 0.60165(17) 0.66611(18) 0.0658(6) Uani 1 1 d .
H22O H 0.149(3) 0.6124(19) 0.697(2) 0.050 Uiso 1 1 d .
O23 O 0.5389(2) 0.82010(14) 0.30663(15) 0.0517(5) Uani 1 1 d .
O24 O 0.3683(2) 0.63834(15) 0.17831(15) 0.0539(5) Uani 1 1 d .
C21 C 0.3385(3) 0.67423(17) 0.43031(19) 0.0334(6) Uani 1 1 d .
C22 C 0.3597(3) 0.64846(17) 0.53189(19) 0.0345(6) Uani 1 1 d .
C23 C 0.5256(3) 0.63938(19) 0.5957(2) 0.0399(6) Uani 1 1 d .
H23 H 0.5400 0.6226 0.6637 0.048 Uiso 1 1 calc R
C24 C 0.6680(3) 0.65490(19) 0.5598(2) 0.0454(7) Uani 1 1 d .
H24 H 0.7776 0.6483 0.6031 0.054 Uiso 1 1 calc R
C25 C 0.6485(3) 0.68033(19) 0.4595(2) 0.0432(6) Uani 1 1 d .
H25 H 0.7452 0.6915 0.4356 0.052 Uiso 1 1 calc R
C26 C 0.4840(3) 0.68924(18) 0.3939(2) 0.0365(6) Uani 1 1 d .
C27 C 0.2098(3) 0.6355(2) 0.5759(2) 0.0422(6) Uani 1 1 d .
C28 C 0.4629(3) 0.7172(2) 0.2853(2) 0.0394(6) Uani 1 1 d .
C3A C 0.0643(3) 0.98497(19) 0.0444(2) 0.0410(6) Uani 1 1 d .
C2A C 0.1690(4) 1.0701(3) 0.1592(3) 0.0722(9) Uani 1 1 d .
H1A H 0.1576 1.1486 0.1839 0.087 Uiso 1 1 calc R
C1A C 0.2897(4) 1.0432(3) 0.2384(3) 0.0842(10) Uani 1 1 d .
H2A H 0.3595 1.1028 0.3170 0.101 Uiso 1 1 calc R
N1A N 0.3090(3) 0.9331(3) 0.2047(2) 0.0622(7) Uani 1 1 d .
H1AN H 0.401(3) 0.911(2) 0.256(2) 0.050 Uiso 1 1 d .
C5A C 0.2097(5) 0.8474(3) 0.0975(3) 0.0774(9) Uani 1 1 d .
H4A H 0.2236 0.7697 0.0761 0.093 Uiso 1 1 calc R
C4A C 0.0842(5) 0.8712(3) 0.0156(3) 0.0795(10) Uani 1 1 d .
H5A H 0.0117 0.8089 -0.0607 0.095 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C12 C11 C16 118.28(19) .
C12 C11 C21 118.97(19) .
C16 C11 C21 122.64(19) .
C13 C12 C11 120.4(2) .
C13 C12 C18 117.9(2) .
C11 C12 C18 121.69(19) .
C14 C13 C12 120.4(2) .
C15 C14 C13 120.1(2) .
C14 C15 C16 120.6(2) .
C15 C16 C11 120.3(2) .
C15 C16 C17 119.0(2) .
C11 C16 C17 120.76(19) .
O11 C17 O12 120.9(2) .
O11 C17 C16 123.4(2) .
O12 C17 C16 115.73(19) .
O14 C18 O13 120.1(2) .
O14 C18 C12 121.7(2) .
O13 C18 C12 118.2(2) .
C22 C21 C26 119.16(19) .
C22 C21 C11 123.85(19) .
C26 C21 C11 116.99(18) .
C23 C22 C21 119.4(2) .
C23 C22 C27 119.7(2) .
C21 C22 C27 120.82(19) .
C24 C23 C22 121.0(2) .
C23 C24 C25 120.1(2) .
C24 C25 C26 120.0(2) .
C25 C26 C21 120.4(2) .
C25 C26 C28 120.0(2) .
C21 C26 C28 119.62(19) .
O21 C27 O22 121.7(2) .
O21 C27 C22 125.0(2) .
O22 C27 C22 113.4(2) .
O23 C28 O24 123.1(2) .
O23 C28 C26 117.7(2) .
O24 C28 C26 119.2(2) .
C2A C3A C4A 116.3(2) .
C2A C3A C3A 121.4(3) 2_575
C4A C3A C3A 122.3(3) 2_575
C1A C2A C3A 121.3(3) .
N1A C1A C2A 120.3(3) .
C5A N1A C1A 121.3(2) .
N1A C5A C4A 120.0(3) .
C3A C4A C5A 120.8(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.192(3) .
O12 C17 1.299(3) .
O13 C18 1.301(3) .
O14 C18 1.223(3) .
C11 C12 1.397(3) .
C11 C16 1.404(3) .
C11 C21 1.505(3) .
C12 C13 1.388(3) .
C12 C18 1.490(3) .
C13 C14 1.375(3) .
C14 C15 1.371(3) .
C15 C16 1.384(3) .
C16 C17 1.480(3) .
O21 C27 1.184(3) .
O22 C27 1.320(3) .
O23 C28 1.252(3) .
O24 C28 1.255(3) .
C21 C22 1.395(3) .
C21 C26 1.398(3) .
C22 C23 1.395(3) .
C22 C27 1.487(3) .
C23 C24 1.373(3) .
C24 C25 1.379(3) .
C25 C26 1.392(3) .
C26 C28 1.496(3) .
C3A C2A 1.355(4) .
C3A C4A 1.364(3) .
C3A C3A 1.484(4) 2_575
C2A C1A 1.350(4) .
C1A N1A 1.313(4) .
N1A C5A 1.294(4) .
C5A C4A 1.369(4) .
